Body-Centered Orthorhombic C16: A Novel Topological Node-Line Semimetal
Document Type
Article
Publication Date
1-1-2016
Publication Title
Physical Review Letters
Volume
116
Issue
19
Abstract
We identify by ab initio calculations a novel topological semimetal carbon phase in all-sp2 bonding networks with a 16-atom body-centered orthorhombic unit cell, termed bco-C16. Total-energy calculations show that bco-C16 is comparable to solid fcc-C60 in energetic stability, and phonon and molecular dynamics simulations confirm its dynamical stability. This all-sp2 carbon allotrope can be regarded as a three-dimensional modification of graphite, and its simulated x-ray diffraction (XRD) pattern matches well a previously unexplained diffraction peak in measured XRD spectra of detonation and chimney soot, indicating its presence in the specimen. Electronic band structure calculations reveal that bco-C16 is a topological node-line semimetal with a single nodal ring. These findings establish a novel carbon phase with intriguing structural and electronic properties of fundamental significance and practical interest. © 2016 American Physical Society.
Language
English
Repository Citation
Wang, J. T.,
Weng, H.,
Nie, S.,
Fang, Z.,
Kawazoe, Y.,
Chen, C.
(2016).
Body-Centered Orthorhombic C16: A Novel Topological Node-Line Semimetal.
Physical Review Letters, 116(19),
http://dx.doi.org/10.1103/PhysRevLett.116.195501